4.7 Article

Kinetic Model for High-Pressure Methanol Oxidation in Gas Phase and Supercritical Water

期刊

ENERGY & FUELS
卷 36, 期 1, 页码 575-588

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.energyfuels.1c03469

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资金

  1. National Key Research and Development Program of China [2020YFA0714400]
  2. National Natural Science Foundation of China [51925602]
  3. Danish EUDP program

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A detailed chemical kinetic model was developed for high-pressure methanol oxidation in the gas phase and supercritical water, with updated kinetic parameters for key reactions. The model was validated against experimental data and showed good agreement overall, with discrepancies attributed to experimental artifacts. A comparative kinetic analysis explored the characteristic similarities and differences of methanol oxidation under the two conditions.
A detailed chemical kinetic model for high-pressure methanol oxidation in the gas phase and supercritical water (SCW) has been developed, updating kinetic parameters for key reactions. Based on a careful analysis of ignition delay measurements for methanol at high pressures in shock tubes, a rate constant has been derived for reaction CH3OH + HO2. The rate constant is significantly higher than recent values calculated by high-level theory. Comprehensive validation of the model was conducted, comparing predictions against experimental data over a wide range of conditions in both the gas phase and SCW. Species measurements for methanol oxidation in high-pressure gas-phase flow reactors (20-100 bar) and ignition delay times from rapid compression machines and shock tubes (12-50 bar) were reproduced well by the model. Also, modeling predictions of SCWO of methanol were generally in agreement with the experiment, with discrepancies attributed mostly to experimental artifacts such as hot spots and nonideal hydrodynamics. Based on the model, a comparative kinetic analysis was conducted to explore the characteristic similarities and differences of methanol oxidation under the two conditions.

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